4-iodo-1,3,3a,7a-tetrahydroindol-2-one

C8H8INO — CID 59419214

IUPAC4-iodo-1,3,3a,7a-tetrahydroindol-2-one
SMILESO=C1CC2C(I)=CC=CC2N1
InChIInChI=1S/C8H8INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3,5,7H,4H2,(H,10,11)
InChIKeyHMQLSGMNKQOKIU-UHFFFAOYSA-N
MW261.06 g/mol
LogP1.38
Rot. Bonds

About 4-iodo-1,3,3a,7a-tetrahydroindol-2-one

4-iodo-1,3,3a,7a-tetrahydroindol-2-one (PubChem CID 59419214) has the molecular formula C8H8INO and a molecular weight of 261.06 g/mol. Its IUPAC name is 4-iodo-1,3,3a,7a-tetrahydroindol-2-one.

Molecular Properties

Compound Name4-iodo-1,3,3a,7a-tetrahydroindol-2-one
PubChem CID59419214
Molecular FormulaC8H8INO
Molecular Weight261.06 g/mol
Exact Mass260.97
IUPAC Name4-iodo-1,3,3a,7a-tetrahydroindol-2-one
SMILESO=C1CC2C(I)=CC=CC2N1
InChIInChI=1S/C8H8INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3,5,7H,4H2,(H,10,11)
InChIKeyHMQLSGMNKQOKIU-UHFFFAOYSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,3,3a,7a-tetrahydroindol-2-one?
The IUPAC name of 4-iodo-1,3,3a,7a-tetrahydroindol-2-one (CID 59419214) is 4-iodo-1,3,3a,7a-tetrahydroindol-2-one.
What is the SMILES notation for 4-iodo-1,3,3a,7a-tetrahydroindol-2-one?
The canonical SMILES for 4-iodo-1,3,3a,7a-tetrahydroindol-2-one is O=C1CC2C(I)=CC=CC2N1.
What is the InChIKey of 4-iodo-1,3,3a,7a-tetrahydroindol-2-one?
The InChIKey is HMQLSGMNKQOKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3,5,7H,4H2,(H,10,11).
What are the key properties of 4-iodo-1,3,3a,7a-tetrahydroindol-2-one?
4-iodo-1,3,3a,7a-tetrahydroindol-2-one has a molecular weight of 261.06 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,3,3a,7a-tetrahydroindol-2-one is sourced from PubChem (CID 59419214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).